(2S)-2-[[(2S,3S)-2-(2-adamantylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoic acid

C24H33NO3S — CID 67629832

IUPAC(2S)-2-[[(2S,3S)-2-(2-adamantylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](CSC1C2CC3CC(C2)CC1C3)[C@H](C)c1ccccc1)C(=O)O
InChIInChI=1S/C24H33NO3S/c1-14(18-6-4-3-5-7-18)21(23(26)25-15(2)24(27)28)13-29-22-19-9-16-8-17(11-19)12-20(22)10-16/h3-7,14-17,19-22H,8-13H2,1-2H3,(H,25,26)(H,27,28)/t14-,15+,16?,17?,19?,20?,21+,22?/m1/s1
InChIKeyVUDKPJMNLVHNRQ-ABYSZXCXSA-N
MW415.60 g/mol
LogP4.55
Rot. Bonds8

About (2S)-2-[[(2S,3S)-2-(2-adamantylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoic acid

(2S)-2-[[(2S,3S)-2-(2-adamantylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoic acid (PubChem CID 67629832) has the molecular formula C24H33NO3S and a molecular weight of 415.60 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-(2-adamantylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-(2-adamantylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoic acid
PubChem CID67629832
Molecular FormulaC24H33NO3S
Molecular Weight415.60 g/mol
Exact Mass415.22
IUPAC Name(2S)-2-[[(2S,3S)-2-(2-adamantylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](CSC1C2CC3CC(C2)CC1C3)[C@H](C)c1ccccc1)C(=O)O
InChIInChI=1S/C24H33NO3S/c1-14(18-6-4-3-5-7-18)21(23(26)25-15(2)24(27)28)13-29-22-19-9-16-8-17(11-19)12-20(22)10-16/h3-7,14-17,19-22H,8-13H2,1-2H3,(H,25,26)(H,27,28)/t14-,15+,16?,17?,19?,20?,21+,22?/m1/s1
InChIKeyVUDKPJMNLVHNRQ-ABYSZXCXSA-N
XLogP4.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-(2-adamantylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-(2-adamantylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoic acid (CID 67629832) is (2S)-2-[[(2S,3S)-2-(2-adamantylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-(2-adamantylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-(2-adamantylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H](CSC1C2CC3CC(C2)CC1C3)[C@H](C)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-(2-adamantylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoic acid?
The InChIKey is VUDKPJMNLVHNRQ-ABYSZXCXSA-N. The full InChI is InChI=1S/C24H33NO3S/c1-14(18-6-4-3-5-7-18)21(23(26)25-15(2)24(27)28)13-29-22-19-9-16-8-17(11-19)12-20(22)10-16/h3-7,14-17,19-22H,8-13H2,1-2H3,(H,25,26)(H,27,28)/t14-,15+,16?,17?,19?,20?,21+,22?/m1/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-(2-adamantylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoic acid?
(2S)-2-[[(2S,3S)-2-(2-adamantylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoic acid has a molecular weight of 415.60 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-(2-adamantylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 67629832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).